ACCESSION: MSBNK-GL_Sciences_Inc-GLS00041
RECORD_TITLE: 3-Hydroxyphenylacetic acid; EI-B; MS; 2 TMS; RT: 641.83 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GL Sciences Inc.
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide(MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 3-Hydroxyphenylacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)Cc(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS
621-37-4
CH$LINK: CHEBI
17445
CH$LINK: KEGG
C05593
CH$LINK: PUBCHEM 7917
CH$LINK: INCHIKEY
FVMDYYGIDFPZAX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90211148
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1618
AC$CHROMATOGRAPHY: RETENTION_TIME 641.83
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0002-0950000000-26683d1d8cf72cac5bc1
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
86.000000 474.000000 1
87.000000 2598.000000 6
88.050000 1789.000000 4
89.000000 41582.000000 100
90.050000 27248.000000 66
91.050000 16276.000000 39
92.050000 1718.000000 4
93.000000 2986.000000 7
94.000000 358.000000 1
95.000000 4007.000000 10
96.050000 1269.000000 3
97.000000 1370.000000 3
98.000000 521.000000 1
99.000000 2850.000000 7
100.000000 444.000000 1
100.950000 1572.000000 4
102.050000 2651.000000 6
103.050000 16467.000000 40
104.100000 7518.000000 18
105.100000 78164.000000 189
106.100000 7926.000000 19
107.050000 6069.000000 15
108.050000 1031.000000 2
109.050000 2970.000000 7
110.100000 638.000000 2
111.000000 1222.000000 3
112.000000 236.000000 1
113.000000 580.000000 1
114.100000 145.000000 1
115.050000 5706.000000 14
116.100000 2329.000000 6
117.100000 30199.000000 73
118.050000 4974.000000 12
119.050000 10232.000000 25
120.100000 1850.000000 4
121.050000 9005.000000 22
122.050000 1607.000000 4
123.050000 2381.000000 6
124.100000 380.000000 1
125.100000 647.000000 2
126.100000 324.000000 1
127.100000 191.000000 1
128.100000 425.000000 1
129.050000 1086.000000 3
130.100000 737.000000 2
131.050000 12024.000000 29
132.150000 3441.000000 8
133.050000 72028.000000 174
134.050000 11846.000000 29
135.050000 27451.000000 66
136.050000 3852.000000 9
137.100000 5081.000000 12
138.100000 719.000000 2
139.100000 351.000000 1
140.100000 215.000000 1
141.100000 263.000000 1
142.100000 13.000000 1
143.100000 1010.000000 2
144.100000 380.000000 1
145.100000 5612.000000 14
146.150000 3658.000000 9
147.100000 413495.000000 999
148.100000 65249.000000 158
149.100000 111164.000000 269
150.100000 15137.000000 37
151.100000 8073.000000 20
152.100000 849.000000 2
153.100000 394.000000 1
154.100000 14.000000 1
155.100000 196.000000 1
156.100000 284.000000 1
157.100000 409.000000 1
158.100000 22.000000 1
159.000000 1698.000000 4
160.000000 446.000000 1
161.050000 18209.000000 44
162.100000 4548.000000 11
163.100000 29326.000000 71
164.050000 404919.000000 978
165.050000 68041.000000 164
166.050000 18219.000000 44
167.050000 2149.000000 5
168.100000 359.000000 1
169.100000 222.000000 1
170.100000 126.000000 1
171.100000 310.000000 1
172.100000 158.000000 1
173.100000 380.000000 1
174.000000 214.000000 1
175.000000 2377.000000 6
176.150000 1048.000000 3
177.050000 24994.000000 60
178.050000 4701.000000 11
179.050000 31474.000000 76
180.050000 9227.000000 22
181.050000 4462.000000 11
182.000000 850.000000 2
183.000000 199.000000 1
184.000000 114.000000 1
185.000000 105.000000 1
186.000000 52.000000 1
187.000000 175.000000 1
188.000000 90.000000 1
189.000000 732.000000 2
190.000000 519.000000 1
191.000000 31073.000000 75
192.000000 5902.000000 14
193.000000 10919.000000 26
194.000000 2090.000000 5
195.000000 4314.000000 10
196.000000 754.000000 2
197.000000 380.000000 1
198.000000 60.000000 1
199.000000 118.000000 1
200.000000 62.000000 1
201.000000 98.000000 1
202.000000 11.000000 1
203.000000 316.000000 1
204.000000 322.000000 1
205.050000 1385.000000 3
206.000000 5070.000000 12
207.000000 7401.000000 18
208.000000 2636.000000 6
209.000000 21700.000000 52
209.950000 4076.000000 10
211.000000 2002.000000 5
212.000000 380.000000 1
213.000000 132.000000 1
215.000000 34.000000 1
216.000000 8.000000 1
217.000000 353.000000 1
218.000000 142.000000 1
219.000000 2327.000000 6
220.000000 660.000000 2
221.000000 6060.000000 15
222.000000 1362.000000 3
223.000000 2866.000000 7
224.000000 985.000000 2
225.050000 5518.000000 13
226.000000 1266.000000 3
227.000000 468.000000 1
228.000000 92.000000 1
229.000000 118.000000 1
230.000000 84.000000 1
231.000000 169.000000 1
232.000000 159.000000 1
233.000000 903.000000 2
234.000000 274.000000 1
235.000000 2753.000000 7
236.150000 2868.000000 7
237.050000 25698.000000 62
238.050000 6306.000000 15
239.050000 3325.000000 8
240.100000 460.000000 1
241.100000 183.000000 1
242.100000 127.000000 1
244.100000 98.000000 1
245.100000 36.000000 1
246.100000 60.000000 1
247.100000 534.000000 1
248.000000 121.000000 1
249.000000 3218.000000 8
250.000000 647.000000 2
251.150000 2925.000000 7
252.100000 192351.000000 465
253.100000 46554.000000 112
254.100000 18593.000000 45
255.050000 3262.000000 8
256.100000 535.000000 1
257.100000 154.000000 1
258.100000 34.000000 1
259.100000 50.000000 1
261.100000 52.000000 1
262.100000 71.000000 1
263.100000 151.000000 1
264.000000 164.000000 1
265.050000 17365.000000 42
266.050000 4209.000000 10
267.000000 2857.000000 7
268.000000 556.000000 1
269.000000 270.000000 1
270.000000 108.000000 1
271.000000 24.000000 1
272.000000 54.000000 1
273.000000 41.000000 1
274.000000 33.000000 1
275.000000 26.000000 1
276.000000 76.000000 1
277.000000 102.000000 1
278.000000 68.000000 1
279.000000 273.000000 1
280.150000 2683.000000 6
281.050000 223981.000000 541
282.050000 56206.000000 136
283.050000 23565.000000 57
284.000000 4076.000000 10
284.950000 830.000000 2
286.000000 154.000000 1
287.000000 82.000000 1
288.000000 134.000000 1
289.000000 44.000000 1
290.000000 42.000000 1
291.000000 164.000000 1
292.000000 92.000000 1
293.000000 5.000000 1
294.000000 148.000000 1
295.150000 3156.000000 8
296.100000 268678.000000 649
297.050000 63935.000000 154
298.050000 26444.000000 64
299.050000 4618.000000 11
300.050000 982.000000 2
301.100000 146.000000 1
302.100000 24.000000 1
303.100000 33.000000 1
304.100000 18.000000 1
305.100000 24.000000 1
306.100000 60.000000 1
307.100000 60.000000 1
308.100000 18.000000 1
309.100000 114.000000 1
311.100000 39.000000 1
313.100000 33.000000 1
316.100000 3.000000 1
317.100000 10.000000 1
319.100000 121.000000 1
320.100000 164.000000 1
322.100000 89.000000 1
323.100000 71.000000 1
324.100000 27.000000 1
325.100000 34.000000 1
326.100000 47.000000 1
327.100000 330.000000 1
328.100000 95.000000 1
329.100000 89.000000 1
330.100000 81.000000 1
331.100000 124.000000 1
332.100000 76.000000 1
333.100000 124.000000 1
334.100000 34.000000 1
335.100000 145.000000 1
337.100000 50.000000 1
341.100000 113.000000 1
342.100000 50.000000 1
343.100000 169.000000 1
344.100000 103.000000 1
345.100000 50.000000 1
346.100000 135.000000 1
347.100000 73.000000 1
348.100000 84.000000 1
349.100000 31.000000 1
350.100000 84.000000 1
351.100000 78.000000 1
352.100000 103.000000 1
353.100000 42.000000 1
354.100000 60.000000 1
355.100000 76.000000 1
356.100000 65.000000 1
357.100000 24.000000 1
358.100000 78.000000 1
359.100000 14.000000 1
361.100000 18.000000 1
362.100000 102.000000 1
364.100000 73.000000 1
365.100000 14.000000 1
366.100000 50.000000 1
367.100000 27.000000 1
369.100000 783.000000 2
370.100000 223.000000 1
371.100000 260.000000 1
372.100000 73.000000 1
373.100000 29.000000 1
374.100000 38.000000 1
375.100000 27.000000 1
376.100000 21.000000 1
377.100000 74.000000 1
378.100000 16.000000 1
380.100000 44.000000 1
381.100000 58.000000 1
382.100000 63.000000 1
383.100000 100.000000 1
384.100000 18.000000 1
385.100000 26.000000 1
386.100000 84.000000 1
388.100000 33.000000 1
390.100000 6.000000 1
391.100000 30.000000 1
392.100000 65.000000 1
394.100000 2.000000 1
397.100000 27.000000 1
398.100000 21.000000 1
400.100000 84.000000 1
401.100000 103.000000 1
402.100000 87.000000 1
403.100000 57.000000 1
404.100000 118.000000 1
405.100000 174.000000 1
406.100000 135.000000 1
407.100000 78.000000 1
408.100000 113.000000 1
409.100000 81.000000 1
410.100000 68.000000 1
411.100000 22.000000 1
412.100000 92.000000 1
413.100000 19.000000 1
414.100000 57.000000 1
415.100000 82.000000 1
417.100000 50.000000 1
418.100000 57.000000 1
419.100000 47.000000 1
420.100000 26.000000 1
421.100000 24.000000 1
422.100000 22.000000 1
423.100000 84.000000 1
424.100000 36.000000 1
425.100000 98.000000 1
426.100000 150.000000 1
427.100000 124.000000 1
428.100000 39.000000 1
430.100000 19.000000 1
431.100000 38.000000 1
433.100000 21.000000 1
435.100000 44.000000 1
436.100000 8.000000 1
437.100000 86.000000 1
438.100000 74.000000 1
439.100000 22.000000 1
440.100000 11.000000 1
441.100000 100.000000 1
442.100000 97.000000 1
443.100000 137.000000 1
444.100000 130.000000 1
445.100000 55.000000 1
446.100000 87.000000 1
447.100000 118.000000 1
450.100000 49.000000 1
452.100000 119.000000 1
453.100000 162.000000 1
454.100000 57.000000 1
455.100000 8.000000 1
459.100000 87.000000 1
460.100000 60.000000 1
461.100000 126.000000 1
462.100000 55.000000 1
463.100000 73.000000 1
464.100000 41.000000 1
466.100000 46.000000 1
467.100000 68.000000 1
468.100000 62.000000 1
469.100000 26.000000 1
471.100000 95.000000 1
472.100000 8.000000 1
474.100000 54.000000 1
475.100000 97.000000 1
476.100000 13.000000 1
477.100000 113.000000 1
478.100000 14.000000 1
479.100000 126.000000 1
480.100000 13.000000 1
481.100000 30.000000 1
482.100000 41.000000 1
483.100000 47.000000 1
484.100000 36.000000 1
485.100000 105.000000 1
486.100000 108.000000 1
487.100000 22.000000 1
489.100000 30.000000 1
490.100000 134.000000 1
491.100000 90.000000 1
492.100000 92.000000 1
493.100000 89.000000 1
494.100000 57.000000 1
495.100000 29.000000 1
496.100000 63.000000 1
497.100000 18.000000 1
498.100000 84.000000 1
499.100000 47.000000 1
//
